methyl 2-[3,4-dimethoxy-5-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate

C33H46N4O6SSi — CID 87267681

About methyl 2-[3,4-dimethoxy-5-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate

methyl 2-[3,4-dimethoxy-5-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate (PubChem CID 87267681) has the molecular formula C33H46N4O6SSi and a molecular weight of 654.91 g/mol. Its IUPAC name is methyl 2-[3,4-dimethoxy-5-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate.

Molecular Properties

• Compound Name: methyl 2-[3,4-dimethoxy-5-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
• PubChem CID: 87267681
• Molecular Formula: C33H46N4O6SSi
• Molecular Weight: 654.91 g/mol
• Exact Mass: 654.29
• IUPAC Name: methyl 2-[3,4-dimethoxy-5-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate
• SMILES: COC(=O)N=C(SC)/C(=N\c1ccc(-c2noc(C)n2)cc1)c1cc(OC)c(OC)c(C(C)O[Si](C(C)C)(C(C)C)C(C)C)c1
• InChI: InChI=1S/C33H46N4O6SSi/c1-19(2)45(20(3)4,21(5)6)43-22(7)27-17-25(18-28(39-9)30(27)40-10)29(32(44-12)36-33(38)41-11)35-26-15-13-24(14-16-26)31-34-23(8)42-37-31/h13-22H,1-12H3/b35-29-,36-32?
• InChIKey: DZKMDQNGMQIWLT-PRIBALJUSA-N
• XLogP: 8.96
• TPSA: 117.63 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.91
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,4-dimethoxy-5-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate?

The IUPAC name of methyl 2-[3,4-dimethoxy-5-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate (CID 87267681) is methyl 2-[3,4-dimethoxy-5-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate.

What is the SMILES notation for methyl 2-[3,4-dimethoxy-5-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate?

The canonical SMILES for methyl 2-[3,4-dimethoxy-5-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate is COC(=O)N=C(SC)/C(=N\c1ccc(-c2noc(C)n2)cc1)c1cc(OC)c(OC)c(C(C)O[Si](C(C)C)(C(C)C)C(C)C)c1.

What is the InChIKey of methyl 2-[3,4-dimethoxy-5-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate?

The InChIKey is DZKMDQNGMQIWLT-PRIBALJUSA-N. The full InChI is InChI=1S/C33H46N4O6SSi/c1-19(2)45(20(3)4,21(5)6)43-22(7)27-17-25(18-28(39-9)30(27)40-10)29(32(44-12)36-33(38)41-11)35-26-15-13-24(14-16-26)31-34-23(8)42-37-31/h13-22H,1-12H3/b35-29-,36-32?.

What are the key properties of methyl 2-[3,4-dimethoxy-5-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate?

methyl 2-[3,4-dimethoxy-5-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate has a molecular weight of 654.91 g/mol, XLogP of 8.96, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3,4-dimethoxy-5-[1-tri(propan-2-yl)silyloxyethyl]phenyl]-N-methoxycarbonyl-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]iminoethanimidothioate is sourced from PubChem (CID 87267681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).